APPLICATIONS OF THE EQUIVALENT CORES APPROXIMATION. THE DETERMINATION OF PROTON AFFINITIES AND ISOCYANIDE-TO-NITRILE ISOMERIZATION ENERGIES FROM CORE BINDING ENERGIES.

Article abstract of DOI:10.1021/ja00315a012

Core binding energies were determined for the following gas-phase molecules: CH//2CCH//2, CH//2CO, BH//3CO, HNCO, CH//3CN, CH//3NC, NH//2CH, t-BuNC, and C//6H//5NC. By use of the equivalent cores approximation, these data and data from the literature were used to calculate the proton affinities of N//2O, CO//2, HCCF, NCF, NH//2CH, CH//2N//2, HNCO, CH//2CO, HN//3, CH//3NC, and CH//3CN with an estimated accuracy of plus or minus 7 kcal mol** minus **1. By a similar method, the isocyanide-to-nitrile isomerization energies for CH//3NC, t-BuNC, and C//6H//5NC were calculated to be minus 30, minus 27 and minus 28 kcal mol** minus **1, respectively.